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Band engineering of Co1−xNixS2 with virtual crystal approximation: A first-principles calculations.
- Source :
-
Modern Physics Letters B . 4/20/2024, Vol. 38 Issue 11, p1-17. 17p. - Publication Year :
- 2024
-
Abstract
- In this paper, we have explored the electronic and magnetic properties of MS2(M = Co , Ni) using first-principles calculations. Our data show rather high tunability of the electronic and magnetic properties of the alloy Co 1 − x NixS2 (0. 0 ≤ x ≤ 1. 0) with the emergence of half-metallicity that persisted up to the intermediate doping concentration. The half-metallic ground state is characterized by large spin polarization at the Fermi level ( E F ). Beyond the critical doping concentration x ∼ 0. 6 , we obtained a metallic solution followed by an antiferromagnetic ground state at a larger doping concentration. This study provides the underlying physics to understand the low-energy Hilbert space and reports the role of the Fermi surface in controlling the electron transport and thus elucidating the anomalous electronic and magnetic behavior of Co 1 − x NixS2. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02179849
- Volume :
- 38
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Modern Physics Letters B
- Publication Type :
- Academic Journal
- Accession number :
- 174794019
- Full Text :
- https://doi.org/10.1142/S021798492450057X